tert-butyl (4S)-4-[2,2-difluoro-3-hydroxy-4-(phenylmethoxycarbonylamino)butyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C22H32F2N2O6 — CID 11248124

IUPACtert-butyl (4S)-4-[2,2-difluoro-3-hydroxy-4-(phenylmethoxycarbonylamino)butyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](CC(F)(F)C(O)CNC(=O)OCc2ccccc2)COC1(C)C
InChIInChI=1S/C22H32F2N2O6/c1-20(2,3)32-19(29)26-16(14-31-21(26,4)5)11-22(23,24)17(27)12-25-18(28)30-13-15-9-7-6-8-10-15/h6-10,16-17,27H,11-14H2,1-5H3,(H,25,28)/t16-,17?/m0/s1
InChIKeyMWLQMSAXRNIZTH-BHWOMJMDSA-N
MW458.50 g/mol
LogP3.67
Rot. Bonds7

About tert-butyl (4S)-4-[2,2-difluoro-3-hydroxy-4-(phenylmethoxycarbonylamino)butyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[2,2-difluoro-3-hydroxy-4-(phenylmethoxycarbonylamino)butyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 11248124) has the molecular formula C22H32F2N2O6 and a molecular weight of 458.50 g/mol. Its IUPAC name is tert-butyl (4S)-4-[2,2-difluoro-3-hydroxy-4-(phenylmethoxycarbonylamino)butyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[2,2-difluoro-3-hydroxy-4-(phenylmethoxycarbonylamino)butyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID11248124
Molecular FormulaC22H32F2N2O6
Molecular Weight458.50 g/mol
Exact Mass458.22
IUPAC Nametert-butyl (4S)-4-[2,2-difluoro-3-hydroxy-4-(phenylmethoxycarbonylamino)butyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](CC(F)(F)C(O)CNC(=O)OCc2ccccc2)COC1(C)C
InChIInChI=1S/C22H32F2N2O6/c1-20(2,3)32-19(29)26-16(14-31-21(26,4)5)11-22(23,24)17(27)12-25-18(28)30-13-15-9-7-6-8-10-15/h6-10,16-17,27H,11-14H2,1-5H3,(H,25,28)/t16-,17?/m0/s1
InChIKeyMWLQMSAXRNIZTH-BHWOMJMDSA-N
XLogP3.67
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (4S)-4-[2,2-difluoro-3-hydroxy-4-(phenylmethoxycarbonylamino)butyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate with MolForge

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Related Compounds

tert-butyl (4S)-2,2-dimethyl-4-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate
CID 15850664
tert-butyl (4R)-2,2-dimethyl-4-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate
CID 10990397
tert-butyl (4S)-2,2-dimethyl-4-[(2S)-3-oxo-2-phenylmethoxypropyl]-1,3-oxazolidine-3-carboxylate
CID 146169722
tert-butyl (4S)-2,2-dimethyl-4-[[1-(phenylmethoxymethyl)cyclopropyl]methyl]-1,3-oxazolidine-3-carboxylate
CID 22882480
tert-butyl (4S)-4-[(2R)-2-hydroxy-2-phenylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 91369582
(2S,5S)-5-[2-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]ethyl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 135012792
tert-butyl (4S)-2,2-dimethyl-4-(1-phenylmethoxycyclopropyl)-1,3-oxazolidine-3-carboxylate
CID 140762758
benzyl 4-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 14633851
tert-butyl (4S)-4-[3,3-bis(benzylsulfanyl)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 102124080
tert-butyl (4R)-4-[[[(2S)-1-methoxy-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 45277540
tert-butyl 4-[(2S)-2-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 118469598
benzyl (4R)-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-oxazolidine-3-carboxylate
CID 11002753

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[2,2-difluoro-3-hydroxy-4-(phenylmethoxycarbonylamino)butyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[2,2-difluoro-3-hydroxy-4-(phenylmethoxycarbonylamino)butyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 11248124) is tert-butyl (4S)-4-[2,2-difluoro-3-hydroxy-4-(phenylmethoxycarbonylamino)butyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[2,2-difluoro-3-hydroxy-4-(phenylmethoxycarbonylamino)butyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[2,2-difluoro-3-hydroxy-4-(phenylmethoxycarbonylamino)butyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@@H](CC(F)(F)C(O)CNC(=O)OCc2ccccc2)COC1(C)C.
What is the InChIKey of tert-butyl (4S)-4-[2,2-difluoro-3-hydroxy-4-(phenylmethoxycarbonylamino)butyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is MWLQMSAXRNIZTH-BHWOMJMDSA-N. The full InChI is InChI=1S/C22H32F2N2O6/c1-20(2,3)32-19(29)26-16(14-31-21(26,4)5)11-22(23,24)17(27)12-25-18(28)30-13-15-9-7-6-8-10-15/h6-10,16-17,27H,11-14H2,1-5H3,(H,25,28)/t16-,17?/m0/s1.
What are the key properties of tert-butyl (4S)-4-[2,2-difluoro-3-hydroxy-4-(phenylmethoxycarbonylamino)butyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[2,2-difluoro-3-hydroxy-4-(phenylmethoxycarbonylamino)butyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 458.50 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[2,2-difluoro-3-hydroxy-4-(phenylmethoxycarbonylamino)butyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 11248124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).